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MMsINC code: MMs01687927

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)CSC(C)(C)C

InChI:

InChI=1/C13H20N2O3S2/c1-13(2,3)19-9-12(16)15-8-10-4-6-11(7-5-10)20(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0782 kcal/mol

Physical Properties
Molecular Weight: 316.446 g/mol	logS: -3.73113	SlogP: 1.7483	Reactive groups: 0

Topological Properties
Globularity: 0.0559004	Sterimol/B1: 2.6214	Sterimol/B2: 2.7975	Sterimol/B3: 4.7543
Sterimol/B4: 5.32017	Sterimol/L: 18.5674

Surface and Volume Properties
Accessible surface: 571.495	Positive charged surface: 330.459	Negative charged surface: 241.036	Volume: 287.5
Hydrophobic surface: 306.88	Hydrophilic surface: 264.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01687928
ENAMINE-ZINC06628087